3-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 568208
• 分子式: C22H24ClFN2O2
• 平均质量: 402.8895632
• 单一同位素质量: 402.15103392
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClFN2O2/c23-19-6-4-18(5-7-19)22(28)26-13-11-16(12-14-26)3-10-21(27)25-15-17-1-8-20(24)9-2-17/h1-2,4-9,16H,3,10-15H2,(H,25,27)
• InChIKey: YJRZMRLXVNPTBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(4-chlorobenzoyl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.710247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.865472
• LogD (pH = 7.4): 3.865472
• Log P: 3.8654723
• 摩尔折射率: 108.8405 cm^3
• 极化性: 41.354977 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -6.19
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6